MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01715193

Type: Neutral
Formula: C₂₂H₂₉NO₂

SMILES:

O(Cc1ccccc1C)c1ccccc1C(=O)NC(CCC(C)C)C

InChI:

InChI=1/C22H29NO2/c1-16(2)13-14-18(4)23-22(24)20-11-7-8-12-21(20)25-15-19-10-6-5-9-17(19)3/h5-12,16,18H,13-15H2,1-4H3,(H,23,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5013 kcal/mol

Physical Properties
Molecular Weight: 339.479 g/mol	logS: -6.22506	SlogP: 5.39492	Reactive groups: 0

Topological Properties
Globularity: 0.0851074	Sterimol/B1: 3.85849	Sterimol/B2: 5.42269	Sterimol/B3: 5.87287
Sterimol/B4: 6.10578	Sterimol/L: 17.7445

Surface and Volume Properties
Accessible surface: 662.5	Positive charged surface: 421.987	Negative charged surface: 240.513	Volume: 366.375
Hydrophobic surface: 580.572	Hydrophilic surface: 81.928

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.